Abstract In this work, the magnetic properties of the WSe2 monolayer with different nonmetals (B, C, F, N, and O) are studied by the ab initio calculations. Different behavior shows up by applying the normal strain. Under the normal strain, the magnetism becomes tunable except for the B and O adatoms. Then, the magnetic coupling between two nonmetals has been checked. A transformation from ferromagnetic (FM) to nonmagnetic (NM) has been observed in two F-adsorbed systems, which could be explained by the p–p hybridization mechanism. Our results provide a theoretical reference for the adsorption on the WSe2 surfaces.

中文翻译：

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法向应变对非金属吸附WSe2单层磁性能影响的第一性原理研究

摘要 在这项工作中，通过 ab initio 计算研究了具有不同非金属（B、C、F、N 和 O）的 WSe2 单层的磁性能。通过应用法向应变会出现不同的行为。在正常应变下，除 B 和 O 吸附原子外，磁性变得可调。然后，检查了两种非金属之间的磁耦合。在两个 F 吸附系统中观察到从铁磁性 (FM) 到非磁性 (NM) 的转变，这可以通过 p-p 杂交机制来解释。我们的研究结果为 WSe2 表面的吸附提供了理论参考。